1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 835180
• 分子式: C16H19FN8O
• 平均质量: 358.3734632
• 单一同位素质量: 358.16658549
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1cc(n2nnnc2)ccc1F)C(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)Nc1cc(ccc1F)n1cnnn1
• InChI: InChI=1S/C16H19FN8O/c1-10(2)14(15-18-6-7-24(15)3)21-16(26)20-13-8-11(4-5-12(13)17)25-9-19-22-23-25/h4-10,14H,1-3H3,(H2,20,21,26)
• InChIKey: DHIYTPIJJZFTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 1-[2-fluoro-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
• 别名: N-[2-fluoro-5-(1H-tetrazol-1-yl)phenyl]-N'-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.36582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1340547
• LogD (pH = 7.4): 1.6254247
• Log P: 1.640318
• 摩尔折射率: 96.9263 cm^3
• 极化性: 35.10823 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5